Y021-1408 Screening compound: N-(1,3-benzoxazol-2-yl)-N''-[(E)-3-(4-nitrophenyl)-2-propenoyl]guanidine

Y021-1408 Screening compound: N-(1,3-benzoxazol-2-yl)-N''-[(E)-3-(4-nitrophenyl)-2-propenoyl]guanidine
Y021-1408 Screening compound: N-(1,3-benzoxazol-2-yl)-N''-[(E)-3-(4-nitrophenyl)-2-propenoyl]guanidine alternative view

Chemical Structure Depiction of ChemDiv screening compound Y021-1408
N-(1,3-benzoxazol-2-yl)-N''-[(E)-3-(4-nitrophenyl)-2-propenoyl]guanidine

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

Y021-1408

Molecular Formula

C17H13N5O4 (C17 H13 N5 O4)

Compound Name

N-(1,3-benzoxazol-2-yl)-N''-[(E)-3-(4-nitrophenyl)-2-propenoyl]guanidine

IUPAC name

(2E)-N-[(E)-amino[(13-benzoxazol-2-yl)amino]methylidene]-3-(4-nitrophenyl)prop-2-enamide

SMILES

N/C(/Nc1nc(cccc2)c2o1)=N\C(/C=C/c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C17H13N5O4/c18-16(21-17-19-13-3-1-2-4-14(13)26-17)20-15(23)10-7-11-5-8-12(9-6-11)22(24)25/h1-10H,(H3,18,19,20,21,23)

InChI Key

JZJSSEXELMZAAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01796065

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.32

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.767

Distribution Coefficient, logD

1.440

Water Solubility, LogSw

-3.35

Polar Surface Area

103.930

Acid Dissociation Constant (pKa)

10.11

Base Dissociation Constant (pKb)

8.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

Y021-1408 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with Y021-1408 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y021-1408?
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What is the minimum amount of Y021-1408 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y021-1408
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y021-1408
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of Y021-1408 available by request